Information card for entry 2208410

Structure parameters

• Chemical name: Bis(2-azidoethyl) isophthalate
• Formula: C12 H12 N6 O4
• Calculated formula: C12 H12 N6 O4
• SMILES: O(CCN=N#N)C(=O)c1cccc(c1)C(=O)OCCN=N#N
• Title of publication: Bis(2-azidoethyl) isophthalate
• Authors of publication: Xiao-Ru Zhang; Shu-Sheng Zhang; Min-Hua Xu; Xue-Mei Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1040 - o1041
• a: 10.616 ± 0.003 Å
• b: 7.2262 ± 0.0019 Å
• c: 21.64 ± 0.005 Å
• α: 90°
• β: 119.164 ± 0.01°
• γ: 90°
• Cell volume: 1449.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes